N-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methyl-1-(3-phenylpropyl)piperidin-3-amine

• ChemBase编号: 325289
• 分子式: C21H32N4S
• 平均质量: 372.57058
• 单一同位素质量: 372.23476804
• SMILES: c1(ncc(s1)CN(C1CN(CCCc2ccccc2)CCC1)C)N(C)C
• Canonical SMILES: CN(C1CCCN(C1)CCCc1ccccc1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C21H32N4S/c1-23(2)21-22-15-20(26-21)17-24(3)19-12-8-14-25(16-19)13-7-11-18-9-5-4-6-10-18/h4-6,9-10,15,19H,7-8,11-14,16-17H2,1-3H3
• InChIKey: BAWBOKJCKKKAMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methyl-1-(3-phenylpropyl)piperidin-3-amine
• IUPAC传统名: N-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methyl-1-(3-phenylpropyl)piperidin-3-amine
• 别名: N-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methyl-1-(3-phenylpropyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9555426
• LogD (pH = 7.4): 2.5582194
• Log P: 4.4400806
• 摩尔折射率: 112.694 cm^3
• 极化性: 43.185303 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.44
• LOG S: -3.43
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7